Metal Halide Perovskite Nanotubes for High-Performance Solar Cells with Ab Initio Analysis

Compared to bulk metal halide perovskites, low-dimensional nanotubes can accommodate more intense atomic movement and octahedral distortion, leading to prompting the separation and localization of charge between the initial and final states and accelerating quantum coherence loss. Additionally, nonradiative carrier recombination is accompanied by weakened nonadiabatic coupling, which extends their lifetime by an order of magnitude. Common vacancy defects in perovskites act as nonradiative recombination centers, causing charge and energy loss. However, nanotubes and self-chlorinated systems can passivate and eliminate deep-level defects, resulting in a roughly two order of magnitude decrease in the nonradiative capture coefficient of lead vacancy defects. Simulation results demonstrate that the strategy of low-dimensional nanotubes and chlorine doping can provide helpful guidance and new insights for the design of high-performance solar cells.